Package name: (Z)-octadec-9-enamide

Package ID: 1319
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:59
Modified at 2016-09-03 23:06:59

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:59 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ELD.itp e9fa54913d3e88dbe552d9a196da71fbe9457e17
Structure ELD.pdb 56c6aaae02d4324a84b9c79fa4d96b9a758bf301

Compound details

Ligand code ELD
Molecule identifier 637569886F3EDBB1
Displayed name (Z)-octadec-9-enamide
Canonical IUPAC name (Z)-octadec-9-enamide
Formula C18H35NO
Molecular weight 281.48
Charge 0
Number of atoms 55
SMILES C(=O)(N)CCCCCCC\C=C/CCCCCCCC
PubChem CID 5283387
CAS RN 65862-65-9
Other names (Z)-octadec-9-enamide • 181057-55-6 • 65862-65-9 • 69899-60-1 • 94554-98-0 • (9E)-OCTADEC-9-ENAMIDE • ELAIDOYLAMIDE • ELD • (Z)-9-OCTADECENAMIDE • 9-Octadecenamide • 9-Octadecenamide, (9Z)- • 9-Octadecenamide, (Z)- (9CI) • NCGC00024839-01 • AI3-36742 • Crodamide O • Crodamide OR • EINECS 206-103-9 • HSDB 5560 • NSC 26987 • NCGC00024839-04 • NCGC00024839-05 • NCGC00024839-06 • 9-Octadecenoic acid, amide (cis) • Tocris-0878 • (9Z)-octadec-9-enamide • IDI1_033959 • BSPBio_001489

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)